1-ethyl-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 332365
• 分子式: C25H41N5O
• 平均质量: 427.62594
• 单一同位素质量: 427.33111096
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1(N2CCCCC2)CCCC1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1(CCCC1)N1CCCCC1)C(=O)N1CCCC1
• InChI: InChI=1S/C25H41N5O/c1-2-30-22-11-10-20(18-21(22)23(27-30)24(31)28-14-8-9-15-28)26-19-25(12-4-5-13-25)29-16-6-3-7-17-29/h20,26H,2-19H2,1H3
• InChIKey: REJKPQDFYVGDEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-{[1-(1-piperidinyl)cyclopentyl]methyl}-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0302105
• LogD (pH = 7.4): 0.3293805
• Log P: 3.1503632
• 摩尔折射率: 137.83 cm^3
• 极化性: 48.551292 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.87
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5